Rmawhajlocvqtg-uhfffaoysa-
| Internal ID | 24f02cbb-630c-494b-9fc1-27301730a2b0 |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones > Hydroxyanthraquinones |
| IUPAC Name | 1,3,6,8-tetrahydroxy-2-(6-methyloxan-2-yl)anthracene-9,10-dione |
| SMILES (Canonical) | CC1CCCC(O1)C2=C(C=C3C(=C2O)C(=O)C4=C(C3=O)C=C(C=C4O)O)O |
| SMILES (Isomeric) | CC1CCCC(O1)C2=C(C=C3C(=C2O)C(=O)C4=C(C3=O)C=C(C=C4O)O)O |
| InChI | InChI=1S/C20H18O7/c1-8-3-2-4-14(27-8)17-13(23)7-11-16(20(17)26)19(25)15-10(18(11)24)5-9(21)6-12(15)22/h5-8,14,21-23,26H,2-4H2,1H3 |
| InChI Key | RMAWHAJLOCVQTG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H18O7 |
| Molecular Weight | 370.40 g/mol |
| Exact Mass | 370.10525291 g/mol |
| Topological Polar Surface Area (TPSA) | 124.00 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 2.91 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 1 |
| RMAWHAJLOCVQTG-UHFFFAOYSA- |
| InChI=1/C20H18O7/c1-8-3-2-4-14(27-8)17-13(23)7-11-16(20(17)26)19(25)15-10(18(11)24)5-9(21)6-12(15)22/h5-8,14,21-23,26H,2-4H2,1H3 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9202 | 92.02% |
| Caco-2 | - | 0.6995 | 69.95% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7633 | 76.33% |
| OATP2B1 inhibitior | - | 0.7028 | 70.28% |
| OATP1B1 inhibitior | + | 0.8650 | 86.50% |
| OATP1B3 inhibitior | + | 0.9612 | 96.12% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8537 | 85.37% |
| BSEP inhibitior | - | 0.8002 | 80.02% |
| P-glycoprotein inhibitior | - | 0.7478 | 74.78% |
| P-glycoprotein substrate | - | 0.8426 | 84.26% |
| CYP3A4 substrate | + | 0.5672 | 56.72% |
| CYP2C9 substrate | - | 0.6160 | 61.60% |
| CYP2D6 substrate | - | 0.7967 | 79.67% |
| CYP3A4 inhibition | + | 0.6378 | 63.78% |
| CYP2C9 inhibition | - | 0.6008 | 60.08% |
| CYP2C19 inhibition | - | 0.6781 | 67.81% |
| CYP2D6 inhibition | - | 0.8834 | 88.34% |
| CYP1A2 inhibition | + | 0.8458 | 84.58% |
| CYP2C8 inhibition | - | 0.7915 | 79.15% |
| CYP inhibitory promiscuity | - | 0.7043 | 70.43% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.7019 | 70.19% |
| Eye corrosion | - | 0.9917 | 99.17% |
| Eye irritation | - | 0.5506 | 55.06% |
| Skin irritation | - | 0.6265 | 62.65% |
| Skin corrosion | - | 0.8608 | 86.08% |
| Ames mutagenesis | + | 0.7072 | 70.72% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7336 | 73.36% |
| Micronuclear | - | 0.6700 | 67.00% |
| Hepatotoxicity | + | 0.5177 | 51.77% |
| skin sensitisation | - | 0.9016 | 90.16% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.5732 | 57.32% |
| Acute Oral Toxicity (c) | III | 0.3585 | 35.85% |
| Estrogen receptor binding | + | 0.8466 | 84.66% |
| Androgen receptor binding | + | 0.6756 | 67.56% |
| Thyroid receptor binding | - | 0.5925 | 59.25% |
| Glucocorticoid receptor binding | + | 0.8152 | 81.52% |
| Aromatase binding | + | 0.6394 | 63.94% |
| PPAR gamma | + | 0.7489 | 74.89% |
| Honey bee toxicity | - | 0.9403 | 94.03% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9806 | 98.06% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 98.06% | 96.38% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.80% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.64% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.46% | 89.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 96.17% | 96.21% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.94% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.51% | 91.49% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.03% | 99.23% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.26% | 90.71% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.67% | 92.94% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.92% | 96.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.66% | 90.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.63% | 95.93% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.72% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.35% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.44% | 97.09% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 84.01% | 96.12% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.88% | 94.73% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.26% | 92.50% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 80.87% | 98.46% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.28% | 99.15% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 21596521 |
| LOTUS | LTS0228518 |
| wikiData | Q105240668 |